methyl 2-[[2-(3-cyanoindol-1-yl)acetyl]amino]benzoate

C19H15N3O3 — CID 46858720

IUPACmethyl 2-[[2-(3-cyanoindol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1cc(C#N)c2ccccc21
InChIInChI=1S/C19H15N3O3/c1-25-19(24)15-7-2-4-8-16(15)21-18(23)12-22-11-13(10-20)14-6-3-5-9-17(14)22/h2-9,11H,12H2,1H3,(H,21,23)
InChIKeyFQZXGOOZRNNBIH-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.94
Rot. Bonds4

About methyl 2-[[2-(3-cyanoindol-1-yl)acetyl]amino]benzoate

methyl 2-[[2-(3-cyanoindol-1-yl)acetyl]amino]benzoate (PubChem CID 46858720) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is methyl 2-[[2-(3-cyanoindol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-cyanoindol-1-yl)acetyl]amino]benzoate
PubChem CID46858720
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Namemethyl 2-[[2-(3-cyanoindol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1cc(C#N)c2ccccc21
InChIInChI=1S/C19H15N3O3/c1-25-19(24)15-7-2-4-8-16(15)21-18(23)12-22-11-13(10-20)14-6-3-5-9-17(14)22/h2-9,11H,12H2,1H3,(H,21,23)
InChIKeyFQZXGOOZRNNBIH-UHFFFAOYSA-N
XLogP2.94
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-cyanoindol-1-yl)-N-(2-ethoxyphenyl)acetamide
CID 46858731
methyl 1-[2-oxo-2-[2-(pyrrolidine-1-carbonyl)anilino]ethyl]indole-3-carboxylate
CID 46419706
2-(3-cyanoindol-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 951761
2-(3-cyanoindol-1-yl)-N-propylacetamide
CID 46858778
N-benzyl-2-(3-cyanoindol-1-yl)acetamide
CID 668666
methyl 2-[[2-[3-[(2-chlorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate
CID 20911257
2-(3-cyanoindol-1-yl)-N-(3-methylbutyl)acetamide
CID 46858714
methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43431236
methyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate
CID 935456
2-(3-cyanoindol-1-yl)-N-(2-phenylethyl)acetamide
CID 46858702
methyl 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]indole-3-carboxylate
CID 34232696
methyl 1-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]indole-3-carboxylate
CID 46553530

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-cyanoindol-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3-cyanoindol-1-yl)acetyl]amino]benzoate (CID 46858720) is methyl 2-[[2-(3-cyanoindol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3-cyanoindol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3-cyanoindol-1-yl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1cc(C#N)c2ccccc21.
What is the InChIKey of methyl 2-[[2-(3-cyanoindol-1-yl)acetyl]amino]benzoate?
The InChIKey is FQZXGOOZRNNBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-25-19(24)15-7-2-4-8-16(15)21-18(23)12-22-11-13(10-20)14-6-3-5-9-17(14)22/h2-9,11H,12H2,1H3,(H,21,23).
What are the key properties of methyl 2-[[2-(3-cyanoindol-1-yl)acetyl]amino]benzoate?
methyl 2-[[2-(3-cyanoindol-1-yl)acetyl]amino]benzoate has a molecular weight of 333.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-cyanoindol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 46858720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).